Campus Units

Ames Laboratory, Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

2004

Journal or Book Title

Inorganic Chemistry

Volume

43

Issue

15

First Page

4604

Last Page

4609

DOI

10.1021/ic0497331

Abstract

A new ternary aluminide, LaNi1+xAl6-x (x = 0.44), has been synthesized from La, Ni, and Al in sealed silica tubes. Its structure, determined by single-crystal X-ray diffraction, is tetragonal P4/mmm (No. 123) with Z = 1 and has the lattice parameters a = 4.200(8) and c = 8.080(8) Å. Refinement based on Fo2 yielded R1 = 0.0197 and wR2 = 0.020 [I > 2σ(I)]. The compound adopts a structure type previously observed in SrAu2Ga5 and EuAu2Ga5. The atomic arrangement is closely related to the one in BaAl4 as well as in other rare-earth gallide compounds such as LaNi0.6Ga6, HoCoGa5, Ce4Ni2Ga20, Ce4Ni2Ga17, Ce4NiGa18, and Ce3Ni2Ga15. This structure exhibits a large open cavity which may be filled by a guest atom. Band structure calculations using density functional theory have been carried out to understand the stability of this new compound.

Comments

Reprinted (adapted) with permission from Inorg. Chem., 2004, 43 (15), pp 4604–4609. Copyright 2004 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

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